9JQ1

Crystal structure of EGFR T790M/C797S/L858R mutant in complex with 2,2-dichloro-N-(5-((5-chloro-4-((2-(dimethylphosphoryl)phenyl)amino)pyrimidin-2-yl)amino)-4-methoxy-2-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)acetamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96183
Spacegroup name	I 2 3
Unit cell lengths	146.010, 146.010, 146.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.410 - 3.020
R-factor	0.2078
Rwork	0.201
R-free	0.27350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ika
RMSD bond length	0.010
RMSD bond angle	1.160
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (21-5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.410	3.100
High resolution limit [Å]	3.020	3.020
Rmerge	0.088
Number of reflections	10323	10308
<I/σ(I)>	11.1
Completeness [%]	99.9
Redundancy	15.4
CC(1/2)	0.998	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	289	1.35 M sodium citrate, 0.1 M CHES, pH 9.0